2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide

C31H35N9O2 — CID 24767910

IUPAC2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
SMILESCOc1ccccc1CCNc1nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)nc(N(C)[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C31H35N9O2/c1-20(21-10-5-4-6-11-21)40(2)31-38-29(34-17-15-22-12-7-8-14-26(22)42-3)37-30(39-31)36-25(27(32)41)18-23-19-35-28-24(23)13-9-16-33-28/h4-14,16,19-20,25H,15,17-18H2,1-3H3,(H2,32,41)(H,33,35)(H2,34,36,37,38,39)/t20-,25?/m0/s1
InChIKeyPLMYMCBEALPSII-JINQPTGOSA-N
MW565.68 g/mol
LogP4.12
Rot. Bonds13

About 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide

2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide (PubChem CID 24767910) has the molecular formula C31H35N9O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide.

Molecular Properties

Compound Name2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
PubChem CID24767910
Molecular FormulaC31H35N9O2
Molecular Weight565.68 g/mol
Exact Mass565.29
IUPAC Name2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide
SMILESCOc1ccccc1CCNc1nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)nc(N(C)[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C31H35N9O2/c1-20(21-10-5-4-6-11-21)40(2)31-38-29(34-17-15-22-12-7-8-14-26(22)42-3)37-30(39-31)36-25(27(32)41)18-23-19-35-28-24(23)13-9-16-33-28/h4-14,16,19-20,25H,15,17-18H2,1-3H3,(H2,32,41)(H,33,35)(H2,34,36,37,38,39)/t20-,25?/m0/s1
InChIKeyPLMYMCBEALPSII-JINQPTGOSA-N
XLogP4.12
TPSA146.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?
The IUPAC name of 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide (CID 24767910) is 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide.
What is the SMILES notation for 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?
The canonical SMILES for 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide is COc1ccccc1CCNc1nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)nc(N(C)[C@@H](C)c2ccccc2)n1.
What is the InChIKey of 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?
The InChIKey is PLMYMCBEALPSII-JINQPTGOSA-N. The full InChI is InChI=1S/C31H35N9O2/c1-20(21-10-5-4-6-11-21)40(2)31-38-29(34-17-15-22-12-7-8-14-26(22)42-3)37-30(39-31)36-25(27(32)41)18-23-19-35-28-24(23)13-9-16-33-28/h4-14,16,19-20,25H,15,17-18H2,1-3H3,(H2,32,41)(H,33,35)(H2,34,36,37,38,39)/t20-,25?/m0/s1.
What are the key properties of 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide?
2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide has a molecular weight of 565.68 g/mol, XLogP of 4.12, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-methoxyphenyl)ethylamino]-6-[methyl-[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide is sourced from PubChem (CID 24767910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).